Molecules, 2023 In this study, we investigated PFAS (per- and polyfluoroalkyl substances) binding potencies to nuclear hormone receptors (NHRs): peroxisome proliferator-activated receptors (PPARs) α, β, and γ and thyroid hormone receptors (TRs) α and β.
Dominika Kowalska +6 more
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A Comparison of “Neural Networks and Multiple Linear Regressions” Models to Describe the Rejection of Micropollutants by Membranes [PDF]
Kemija u Industriji, 2020 A rejection process of organic compounds by nanofiltration and reverse osmosis membranes was modelled using the artificial neural networks. Three feed-forward neural networks based on quantitative structure-activity relationship (QSAR-NN models ...
Yamina Ammi +2 more
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An Application of InterCriteria Analysis Approach to Assess the AMMOS Software Platform Outcomes
Biomath, 2022 The experimental procedures of drug design, proven to be time-consuming and costly, are successfully complemented with computer-aided (in silico) approaches nowadays.
Dessislava Jereva +6 more
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Molecules, 2022 Quantitative structure–activity relationships (QSAR) are a widely used methodology allowing not only a better understanding of the mechanisms of chemical reactions, including radical scavenging, but also to predict the relevant properties of chemical ...
Petko Alov +2 more
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Prediction of pEC50(M) and molecular docking study for the selective inhibition of arachidonate 5-lipoxygenase [PDF]
The Ukrainian Biochemical Journal, 2021 Arachidonate 5-lipoxygenase (ALOX5) is considered a prime target for drug discovery in the area of liver fibrosis, rheumatoid arthritis, atherosclerosis, cancer and asthma.
N. R. Das, P. G. R. Achary
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ChemTastesDB: A curated database of molecular tastants
Food Chemistry: Molecular Sciences, 2022 The purpose of this work is the creation of a chemical database named ChemTastesDB that includes both organic and inorganic tastants. The creation, curation pipeline and the main features of the database are described in detail.
Cristian Rojas +5 more
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QSAR study of benzylidene hydrazine benzamides derivatives with in vitro anticancer activity against human lung cancer cell line A459 [PDF]
Journal of Pharmacy & Pharmacognosy Research, 2023 Context: In the last decade, resistance to epidermal growth factor receptor-tyrosine kinase inhibitors (EGFR-TKIs) in lung cancer cases has been widespread. The discovery and development of new drugs need to be done to overcome the case.
Galih Satrio Putra +6 more
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A QSAR Study on the 4-Substituted Coumarins as Potent Tubulin Polymerization Inhibitors [PDF]
Advanced Pharmaceutical Bulletin, 2020 Purpose: Despite the discovery and synthesis of several anticancer drugs, cancer is still a major life threatening incident for human beings after cardiovascular diseases.
Leila Dinparast, Siavoush Dastmalchi
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Journal of Big Data, 2021 Background New dipeptidyl peptidase-4 (DPP-4) inhibitors need to be developed to be used as agents with low adverse effects for the treatment of type 2 diabetes mellitus. This study aims to build quantitative structure-activity relationship (QSAR) models
Alhadi Bustamam +6 more
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Dehydroacetic Acid-Phenylhydrazone as a Potential Inhibitor for Wild-Type HIV-1 Protease: Structural, DFT, Molecular Dynamics, 3D QSAR and ADMET Characteristics [PDF]
Iranian Journal of Chemistry & Chemical Engineering, 2021 Despite several studies towards anti-HIV therapy, HIV infections remain a challenge due to the resistivity of developed drugs. The emergence of new HIV-1 PR mutations has led to the drug resistance of the available FDA-approved drugs and lower activity ...
Collins Ugochukwu Ibeji +7 more
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